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[7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone

C31H33FN6O2 — CID 177170568

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
SMILESCCc1cnccc1-c1cc(C(=O)N2CCN(c3ncc(F)cc3OC)CC2)cc2cc(C3=CCCNC3)[nH]c12
InChIInChI=1S/C31H33FN6O2/c1-3-20-17-34-8-6-25(20)26-14-23(13-22-15-27(36-29(22)26)21-5-4-7-33-18-21)31(39)38-11-9-37(10-12-38)30-28(40-2)16-24(32)19-35-30/h5-6,8,13-17,19,33,36H,3-4,7,9-12,18H2,1-2H3
InChIKeyHBKKIVJAAZXVTR-UHFFFAOYSA-N
MW540.64 g/mol
LogP4.67
Rot. Bonds6

About [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone

[7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 177170568) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID177170568
Molecular FormulaC31H33FN6O2
Molecular Weight540.64 g/mol
Exact Mass540.26
IUPAC Name[7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
SMILESCCc1cnccc1-c1cc(C(=O)N2CCN(c3ncc(F)cc3OC)CC2)cc2cc(C3=CCCNC3)[nH]c12
InChIInChI=1S/C31H33FN6O2/c1-3-20-17-34-8-6-25(20)26-14-23(13-22-15-27(36-29(22)26)21-5-4-7-33-18-21)31(39)38-11-9-37(10-12-38)30-28(40-2)16-24(32)19-35-30/h5-6,8,13-17,19,33,36H,3-4,7,9-12,18H2,1-2H3
InChIKeyHBKKIVJAAZXVTR-UHFFFAOYSA-N
XLogP4.67
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone (CID 177170568) is [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone is CCc1cnccc1-c1cc(C(=O)N2CCN(c3ncc(F)cc3OC)CC2)cc2cc(C3=CCCNC3)[nH]c12.
What is the InChIKey of [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is HBKKIVJAAZXVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-3-20-17-34-8-6-25(20)26-14-23(13-22-15-27(36-29(22)26)21-5-4-7-33-18-21)31(39)38-11-9-37(10-12-38)30-28(40-2)16-24(32)19-35-30/h5-6,8,13-17,19,33,36H,3-4,7,9-12,18H2,1-2H3.
What are the key properties of [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
[7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 540.64 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 177170568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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